Computation and simulation in materials science produces workflows, datasets, codes, presentations, platforms, etc. that are not inherently easy to describe or represent with traditional publication outlets. This community aims to group and curate all resources related to computational materials science.
Material phenomena occur at various length and time scales which requires the need for many different numerical and computational methods. For atomic scale events, the use of density functional theory or molecular dynamics can provide insight into electronic properties or point defect dynamics, respectively. At mesoscopic scales the simulation of chemical reactions using kinetic monte-carlo or extended defects using dislocation dynamics is typically a suitable approach. Thermodynamic numerical modeling (i.e., CALPHAD) can be explored to characterize phase stability and simulating solidification dynamics based on thermodynamic arguments can be explored using phase field approaches. Macroscopic simulations using techniques such as finite-element method, solve continuum-level constituent equations that require bulk material property representations (e.g., density) and are useful for analysis of components or devices.
More recently data science and machine learning techniques are being applied to results from computational materials science and experimental data. This typically falls under the nomenclature of materials informatics, but in many cases the analysis or techniques are focused on elucidating or uncovering a better understanding of materials using computation. Therefore, one could consider computational materials science as the domain heading for materials informatics.
Content in this community should be related to computation in materials science and engineering. This includes methodologies at all length and time scales, including: DFT, MD, KMC, Dislocation Dynamics, Phase Field, CALPHAD, FEM, etc. In addition, content that is based on significant data analysis using computation can also be included. In some instances the materials informatics community may be a better avenue for content, but additions to both communities is anticipated.